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Experimental and theoretical investigation of conformational states and noncovalent interactions in crystalline sulfonamides with a methoxyphenyl moiety
PublikacjaFour sulfonamide derivatives with a methoxyphenyl moiety, namely N-{4-[(2-methoxyphenyl)sulfamoyl] phenyl}acetamide (1a), N-{4-[(3-methoxyphenyl)sulfamoyl]phenyl}acetamide (1b), 4-amino-N-(2- methoxyphenyl)benzenesulfonamide (2a) and 4-amino-N-(3-methoxyphenyl)benzenesulfonamide (2b), have been synthesized and characterized physiochemically by CHNS, MS, FT-IR, 1H NMR, 13C NMR, PXRD and TG methods. Crystal structures were determined...
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Interactions of positrons with atoms and molecules
PublikacjaThe positron is the antiparticle of the electron. It has the same mass as the electron, but opposite charge. The understanding of the interactions of positrons with normal matter, like atoms and molecules, is of interest in various scientific fields, like nuclear medicine, plasma physics and astronomy. In this talk we will give a short introduction to some theoretical methods to describe the interactions of positrons with atoms...
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Interactions of protons with furan molecules studied by collision-induced emission spectroscopy at the incident energy range of 50–1000 eV
PublikacjaInvestigations of the ion-molecule reactions provide insight into many fields ranging from the stellar wind interaction with interstellar media, up to medicine and industrial applications. Besides the applications, the understanding of these processes is itself a problem of fundamental importance. Thus, interactions of protons with the gas-phase furan molecules have been investigated for the first time in the energy range of 50–1000...
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Low-energy interactions related to atmospheric and extreme conditions
PublikacjaThis Topical Issue, entitled “Low-Energy Interactions Related to Atmospheric and Extreme Conditions”, showcases a collection of eighteen articles that reported recent theoretical and experimental findings pertaining to the following topics: – low-energy interactions of charged particles (electrons [1–7], protons [8], positrons [9]), and photons [10] with atoms and molecules of biological [1–4,7,8], astrochemical [10], industrial,...
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Reliable renewable energy – application of electrochemical capacitors for electrical energy storage
PublikacjaThis paper presents electrical energy storage devices such as electrochemical capacitors, their principle of operation and electrode materials most commonly used in their manufacturing technology. Moreover, our research on development of new nanocomposite materials based on multi-walled carbon nanotubes and conducting polymer is shown. Additionally, the possibility and advantages of application of supercapacitors for accumulation...
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Identification of ship’s hull mathematical model with numerical methods
PublikacjaThe modern maritime industry is moving toward the development of technology that will allow for full or partial autonomy of ship operation. This innovation places high demands on ship performance prediction techniques at the design stage. The researchwork presented in the article is related to the design stage of the ship and concerns methods for prognosis and evaluation of the specific operational condition of the ship, namely...
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How water mediates the long-range interactions between remote protein molecules
PublikacjaThe high crowding of macromolecules in the cytoplasm affects the processes that occur inside a living cell. It can, for example, promote the forming of various loosely connected structures of proteins. It also means that bulk water is, essentially, not present there. The relatively thin layer of solvent that separates macromolecules may be able to participate in the long-range interactions between them and make them respond to...
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Electron energy-loss spectroscopy of excited states of the diazine molecules: Pyridazine
PublikacjaExcitation of the valence electronic states of the pyridazine molecules in the gas phase have been studied using the technique of electron energy-loss spectroscopy. Varying the electron scattering conditions, the residual electron energy and scattering angle, enabled the optically-allowed and -forbidden excitations to be differentiated. The measured energy-loss spectra enabled the vertical excitation energies of the observed states...
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Electron energy-loss spectroscopy of excited states of the pyridine molecules
PublikacjaElectron energy-loss spectra of the pyridine, C5H5N, molecules in the gas phase have been measured to investigate electronic excitation in the energy range 3.5–10 eV. The applied wide range of residual electron energy and the scattering angle range from 10 ◦ to 180 ◦ enabled to differentiate between optically-allowed and -forbidden transitions. These measurements have allowed vertical excitation energies of the triplet excited...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublikacjaThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Interplay between Aryl···Perfluoroaryl and Hydrogen Bonding Interactions in Cocrystals of Pentafluorophenol with Molecules of Trigonal Symmetry
PublikacjaCocrystals of seven star-shaped triaryl compounds with pentafluorophenol (pfp) were prepared and structurally characterized by the single-crystal X-ray diffraction method. Cocrystallization of pfp with planar (or almost planar) compounds gave six 3:1 molecular complexes with well-defined layered structures. The layers are composed of alternating pfp3 trimers, linked by hydrogen bonding, and triaryl molecules held together in planes...
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Aryl and N-arylamide carbon nanotubes for electrical coupling of laccase to electrodes in biofuel cells and biobatteries
PublikacjaSingle walled carbon nanotubes (SWCNTs) were equipped with aryl residues by chemical reactions. These insoluble materials were used to substitute classical soluble mediators, which help to transfer electrical charge between the conducting electrode and the redox active center of enzyme molecules. The effect of different aryl residues on the efficiency of the catalytic reduction of dioxygen in the presence of laccase was systematically...
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Energy Consumption Analysis Methods in Industry
PublikacjaThis paper overviews applied methods to evaluate energy consumption in Industry. The most important law regulations are presented, which decide on the necessity to conduct an effec - tive energetic economy. Basic assumptions are defined to calculate direct and cumulative energy consumption. The pros and cons of using each method are presented.
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Electron ionization and low energy electron attachment to molecules of biological interest
PublikacjaEthylenediaminetetraacetic acid (EDTA) and 2-amino-2-(hydroxymethyl)-1,3-propanediol (TRIS) were investigated by electron impact ionization and low energy electron attachment. Both compounds are components of biological buffers and often are used as DNA stabilizers in irradiation studies. hus it is of a great importance to understand their potential interactions with radiation. Our results revealed that at least one of them, EDTA, may...
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Electron ionization and low energy electron attachment to molecules of biological interest
PublikacjaEthylenediaminetetraacetic acid (EDTA) and 2-amino-2-(hydroxymethyl)-1,3-propanediol (TRIS) were investigated by electron impact ionization and low energy electron attachment. Both compounds are components of biological buffers and often are used as DNA stabilizers in irradiation studies. hus it is of a great importance to understand their potential interactions with radiation. Our results revealed that at least one of them, EDTA, may...
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Control system for contactless electrical energy transfer with varying air gap
PublikacjaInductive power transfer (IPT) is a system by which electrical energy may be transmitted without electrical connection through a large air gap between coils. Systems usually considered in the literature are the ones with a constant air gap. The paper describes the analysis of IPT, which allows for supplying an electrical load in the conditions of slow, in relation to the dynamics of power supply, changes in the dimensions of the...
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Ukrainian Market of Electrical Energy: Reforming, Financing, Innovative Investment, Efficiency Analysis, and Audit
PublikacjaThe aim of this research is to determine the influence of electrical energy market regulation reform in Ukraine on the competitive environment, the reproduction processes of financial and innovative support, and the energy efficiency of the national economy. The authors have put forward and verified the hypothesis that, under conditions of institutional maturity of the Ukrainian electrical energy market, its liberalization and...
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Multi-Agent Signal Filtering for Electrical Energy Demand Management
PublikacjaConsumers participating in electrical energy Demand Response (DR) programs may be exposed to energy-use related decisions at instants of time which are generally hard to predict. This is especially cumbersome to residential consumers who are less capable of investing in special equipment, or devoting significant time to analyze information and take decisions. To ease residential consumer participation, a multi-agent system proposed...
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Enhanced stability of electrochemical performance of few-layer black phosphorus electrodes by noncovalent adsorption of 1,4-diamine-9,10-anthraquinone
PublikacjaIn this paper, the novel noncovalent functionalisation strategy of few-layer black phosphorus by 1,4-diamine-9,10-anthraquinone electrode was proposed and studied. The degradation of few-layer black phosphorus under exposure to oxygen and water is a significant obstacle to its use as an electroanalytical electrode. The anthraquinone compound adsorbed at black phosphorus flakes results in improved prevention of the phosphorus surface...
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2D Mathematical Model of the Commutator Sliding Contact of an Electrical Machine
PublikacjaW artykule przedstawiono model matematyczny 2D komutatorowego zestyku ślizgowego z wieloma stopniami swobody. W modelu uwzględniono zmienne wymuszenia działające na szczotkę. Wymuszenia te są wynikiem falistości wirującego komutatora. Szczotka została zamodelowana jako system wielu mas, elementów sprężystych i tłumików rozłożonych w kierunku stycznym i promieniowym. Zamodelowano wszystkie oddziaływania lepkosprężyste pomiędzy komutatorem...
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Mathematical model of the energy consumption calculation during the pine sawn wood (Pinus sylvestris L.) drying process
PublikacjaThe article presents the modification of the existing mathematical model to calculate energy consumption during conventional drying process. Apart from energy consumption the model permits to estimate the time of high-temperature drying process. The drying medium is air and superheated steam mixture. The obtained calculation results were compared with conducted experimental tests of drying square-edged sawn sapwood timber (Pinus...
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A simple route of providing a soft interface for PEDOT: PSS film metallic electrodes without loss of their electrical interface parameters
PublikacjaThe work presents the development of a soft interface at PEDOT:PSS film without changing its electrical interface parameters. In the first step, PEDOT:PSS is electrodeposited on the commercial platinum electrode under the state-of-the-art conditions desirable for different electrochemical electrodes. Secondly, a pure hydrogel layer is deposited on the top of the electrodeposited PEDOT:PSS film under conditions that provide desirable...
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Total cross section for low-energy electron scattering from formic acid, (HCOOH), molecules
PublikacjaTotal cross section (TCS) for low-energy electron scattering from formic acid molecules has been measured using electrostatic electron spectrometer working in linear transmission mode. Two local maxima centered around 1.7 eV and 7.8 eV have been observed and associated with resonant scattering processes.
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POSSIBILITIES OF ELECTRICAL ENERGY GENERATION IN PHOTOVOLTAIC SYSTEMS INSTALLED IN CENTRAL EUROPE
PublikacjaNowadays, fossil fuels are the main sources of energy from which electricity is obtained. But these sources will not last forever, so in due course renewable energies will have to replace them in this role. One of these new sources is solar energy. To generate electricity from sunlight, solar (photovoltaic - PV) cells and modules are used. The increasing interest in PV cells and modules worldwide is due mainly to the fact that...
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Mathematical model to assess energy consumption using water inflow-drainage system of iron-ore mines in terms of a stochastic process
PublikacjaPurpose is to develop a unified mathematical model to assess energy efficiency of a water inflow-drainage process as the real variant of stochastic method for water pumping from underground workings of iron-ore mines. Methods. The research process was based upon the methods of probability theory as well as stochastic modelling methods. The stochastic function integration has been reduced to summation of its ordinates and further...
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Renewable Energy Sources on the Polish Electrical Energy Market
PublikacjaProduction of electricity from renewable energu sources in Poland is presented in the paper.The machanism of energy origin certifikates market and the proposal of mechanism modification are discused.
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Methods for Elucidation of DNA-Anticancer Drug Interactions and Their Applications in the Development of New Drugs
PublikacjaDNA damaging agents including anthracyclines, camptothecins and platinum drugs are among most frequently used drugs in the chemotherapeutic routine. Due to their relatively low selectivity for cancer cells, administration is associated with adverse side effects, whereas the inherent genotoxicity of these drugs is associated with risk of developing secondary cancers. Development of new drugs, which could be spared of these drawbacks...
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Development of Strategies for AOB and NOB Competition Supported by Mathematical Modeling in Terms of Successful Deammonification Implementation for Energy-Efficient WWTPs
PublikacjaNovel technologies such as partial nitritation (PN) and partial denitritation (PDN) could be combined with the anammox-based process in order to alleviate energy input. The former combination, also noted as deammonification, has been intensively studied in a frame of lab and full-scale wastewater treatment in order to optimize operational costs and process efficiency. For the deammonification process, key functional microbes include...
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Annihilation rates of low-energy positron scattering from simple diatomic molecules
PublikacjaWe discuss the calculations of Zeff coefficients for a series of diatomic molecules over the range of energies below the positronium formation. During the development of a general code for polyatomic, nonlinear molecules colliding with positrons, it was discovered that the earlier one, employed only for diatomic molecules, had an error. The error is corrected and the corrected results are presented here. We also discuss a way of...
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Computational methods for calculation of binding free energy for ligand-receptor complexes
PublikacjaAccurate description of the molecular complexes energetic influence is required for understanding of many biological functions carried out by proteins. Therefore, estimation of binding free energy for ligand-receptor complexes is of highest importance for structure-based ligand design and drug discovery approaches.Experimental methods of determination of difference in Gibbs'es free energy have many limitations. Thus, computational...
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Fragmentation of Tetrahydrofuran Molecules by H+, C+, and O+ Collisions at the Incident Energy Range of 25–1000 eV
PublikacjaWe have studied fragmentation processes of the gas-phase tetrahydrofuran (THF) molecules in collisions with the H+, C+, and O+ cations. The collision energies have been varied between 25 and 1000 eV and thus covered a velocity range from 10 to 440 km/s. The following excited neutral fragments of THF have been observed: the atomic hydrogen H(n), n = 4–9, carbon atoms in the 2p3s 1P1, 2p4p 1D2, and 2p4p 3P states and vibrationally...
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Low-power device simulator for micro-energy measurement methods testing
PublikacjaThe paper presents low-power device simulator designed for testing of micro-energy measurement methods. Such kind methods can be used for evaluation of power systems based on Energy Harvesting. The device allows to set the current consumption characteristic over the time, thus making possible playing the role of different types of low-power devices e.g. simulating sensor network node.
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Elastic electron scattering and vibrational excitation of isoxazole molecules in the energy range from 2 to 20 eV
PublikacjaDifferential cross sections for elastic electron scattering and the excitation of the C-H vibrational modes of isoxazole molecules were measured in the energy range from 2 to 20 eV and over the scattering angle range from 10◦ to 180◦. The cross sections at the scattering angles of and above 90◦ were accessible with the use of a magnetic angle changer. The differential cross sections were integrated to yield integral and momentum...
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Evaluation of electrical parameters of traction supply system for complex railway traffic conditions, using simulation methods
PublikacjaDevelopment of electrified transport systems, railways modernization, expansion of urban transport networks, purchases of modern rolling stock causes that updating of electric traction supply system is necessary. This chapter presents an effective method for electrical parameters of traction supply system evaluation, using simulation methods.
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Advances in electrical impedance methods in medical diagnostics
PublikacjaOmówiono elektroimpedancyjne metody diagnostyczne i aparaturę pomiarową opracowane w Politechnikach - Gdańskiej i Warszawskiej.Przedyskutowano właściwości elektryczne różnych tkanek biologicznych, omówiono konstrukcję celek i elektrod do pomiarów in vivo oraz in vitro. Opisano konstrukcję wybranych systemów pomiarowych - pletyzmografów, kardiografów i tomografów elektroimpedancyjnych a także stosownego oprogramowania, np. rekonstrukcji...
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Potential Energy Curves of Diatomic Alkali Molecules Datasets
PublikacjaThe datasets described in this article contain potential energy curves for several diatomic systems. The data was obtained via high-performance computing using MOLPRO, a system of ab initio programs for advanced molecular electronic structure calculations. The datasets allow to model bond lengths, energy levels, spectra and time-evolution of molecular dimers for which the data are presented.
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Use of numerical methods in the analysis of traction energy systems—an overview of the practical examples
PublikacjaA characteristic feature of trolleybus transport is the random nature of traffic caused by congestion. It predestinates statistical and numerical methods for the analysis of trolleybus energy system. There are presented 3 methods of trolleybus traction system analysis: simulation of supply system based on Monte Carlo method, analysis of energy recovery potential based on statistical data analysis and benchmark of trolleybus supply...
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Optical and electrical properties of ultrathin transparent nanocrystalline boron-doped diamond electrodes
PublikacjaThe optical properties of ultrathin (less than 100 nm) boron-doped nanocrystalline diamond (B-NCD) film were investigated in a wavelength range of 200 ÷ 20000 nm. The B-NCD refractive index showed values close to that of monocrystalline diamond (n = 2.45) in a broad wavelength range (450 ÷ 4000 nm). A transmittance up to 70% and the average film thickness of 70 nm were achieved. A special cone-shaped shim was used in the deposition...
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Analysis of electricity generation variability in 2019 with special consideration of electrical energy generation from wind sources.
PublikacjaThis article presents issues related to the broadly understood development of wind energy. The state of the art of wind energy in the world has been discussed. This paper also shows issues related to factors affecting the development of renewable energy sources and their impact on the natural environment on the basis of available research. The focus is, however, on the critical analysis of phenomena in the data of the Transmission...
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Examining Statistical Methods in Forecasting Financial Energy of Households in Poland and Taiwan
PublikacjaThis paper examines the usefulness of statistical methods in forecasting the financial energy of households. The study’s objective is to create the innovative ratios that combine both financial and demographic information of households and implement them in the forecasting models. To conduct this objective, six forecasting models are developed using three different methods—discriminant analysis, logit analysis, and decision trees...
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Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results
PublikacjaThe interaction between sertraline hydrochloride (SRT) and randomly methylated β-cyclodextrin (RM β CD) molecules have been investigated at 298.15 K under atmospheric pressure. The method used—Isothermal Titration Calorimetry (ITC) enabled to determine values of the thermodynamic functions like the enthalpy (DH), the entropy (DS) and the Gibbs free energy (DG) of binding for the examined system. Moreover, the stoichiometry coefficient...
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Nonlinear Influence of Sound on the Vibrational Energy of Molecules in a Relaxing Gas
PublikacjaDynamics of a weakly nonlinear and weakly dispersive flow of a gas where molecular vibrational relaxation takes place is studied. Variations in the vibrational energy in the field of intense sound is considered. These variations are caused by a nonlinear transfer of the acoustic energy into energy of vibrational degrees of freedom in a relaxing gas. The final dynamic equation which describes this is instantaneous, it includes a...
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Proton affinity and proton transfer energy for selected organic molecules
PublikacjaThe Hartree-Fock method in 6-311G** molecular orbitals basis set has been applied to calculations of proton affinities and proton transfer reaction energies for water, methanol, acetaldehyde, ethanol, acetone, acetic acid, methyl acetate and ethyl acetate.
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Analysis of electrical energy consumption on the example of a selected building
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Nuclear power plant as a source of electrical energy and heat
PublikacjaIn this paper certain issues concerning usage of nuclear power plants as sources of not only electric power but also thermal energy will be discussed. For such a solution appeals most of all the need to limit harmful emissions of gases (including CO2) and ashes, which come from the process of burning fossil fuels, as well as the raising demand for network heat and chill. Additionally combined heat and power production brings measurable...
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Price Changes in Wholesale Market of Electrical Energy in Poland
PublikacjaThe article discusses the Price changes on the wholesale electricity market in Poland Moreover, The price levels on the futures electricity markets and the spot transactions market are presented. The impact of emission charges under the EU ETS on the price of electricity in the domestic market has been taken into consideration Furthermore, the basic determinants of the generation structure in Poland that influence the level of...
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A Set of Low-power Microcontroller-based Modules Used for Testing of Small Energy Measurement Methods
PublikacjaEstimation of energy consumption of low-power devices is not widely discussed in the scientific literature, but this topic is getting more and more popular. Evaluation process of newly developed methods and instrumentation requires carefull treatment. In order to fulfill this niche, the set of micro-power microcontroller based devices was proposed. The devices represent typical energy consuption profiles and allow experimental verification...
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Energy requirements for methods improving gas detection by modulating physical properties of resistive gas sensors
PublikacjaAbstract. One of the most important disadvantage of resistive gas sensors is their limited gas selectivity. Therefore, various methods modulating their physical properties are used to improve gas detection. These methods are usually limited to temperature modulation or UV light irradiation for the layers exhibiting photocatalytic effect. These methods cause increased energy consumption. In our study we consider how much energy...
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Impact of Energy Slope Averaging Methods on Numerical Solution of 1D Steady Gradually Varied Flow
PublikacjaIn this paper, energy slope averaging in the one-dimensional steady gradually varied flow model is considered. For this purpose, different methods of averaging the energy slope between cross-sections are used. The most popular are arithmetic, geometric, harmonic and hydraulic means. However, from the formal viewpoint, the application of different averaging formulas results in different numerical integration formulas. This study...
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Fragmentation of isoxazole molecules by electron impact in the energy range 10–85eV
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